benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate

C16H14BrNO2 — CID 175268961

IUPACbenzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
SMILESO=C(OCc1ccccc1)C1Cc2cc(Br)ccc2N1
InChIInChI=1S/C16H14BrNO2/c17-13-6-7-14-12(8-13)9-15(18-14)16(19)20-10-11-4-2-1-3-5-11/h1-8,15,18H,9-10H2
InChIKeyUIVFGWKKAQMMKI-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.53
Rot. Bonds3

About benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate

benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 175268961) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID175268961
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Namebenzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
SMILESO=C(OCc1ccccc1)C1Cc2cc(Br)ccc2N1
InChIInChI=1S/C16H14BrNO2/c17-13-6-7-14-12(8-13)9-15(18-14)16(19)20-10-11-4-2-1-3-5-11/h1-8,15,18H,9-10H2
InChIKeyUIVFGWKKAQMMKI-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 27282144
(2S)-5-bromo-N-methoxy-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146165201
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684368
CID 159251036
CID 159251036
ethyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 142661958
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate
CID 146186977
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661

Frequently Asked Questions

What is the IUPAC name of benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate (CID 175268961) is benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate is O=C(OCc1ccccc1)C1Cc2cc(Br)ccc2N1.
What is the InChIKey of benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is UIVFGWKKAQMMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-13-6-7-14-12(8-13)9-15(18-14)16(19)20-10-11-4-2-1-3-5-11/h1-8,15,18H,9-10H2.
What are the key properties of benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate?
benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 332.20 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 175268961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).